Name: Pinometostat
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212650710
Cas No:1380288-87-8
常用名:Pinometostat
别名:EPZ-5676
IUPAC:(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(propan-2-yl)[(1r,3s)-3-[2-(6-tert-butyl-1H-1,3-benzodiazol-2-yl)ethyl]cyclobutyl]amino]methyl}oxolane-3,4-diol
IUPAC:(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(propan-2-yl)[(1r,3s)-3-[2-(6-tert-butyl-1H-1,3-benzodiazol-2-yl)ethyl]cyclobutyl]amino]methyl}oxolane-3,4-diol
InChI key:LXFOLMYKSYSZQS-LURJZOHASA-N

分子式:C30H42N8O3
分子量:562.719
氢键供体数 (HBD):4
氢键受体数 (HBA):9
LogP:4.174
SMILES:CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3ccc(cc3[nH]2)C(C)(C)C)C1 |wU:8.8,10.11,wD:5.4,7.12,22.24,24.27,(-8.66,1.36,;-7.12,1.36,;-6.35,2.7,;-6.35,.03,;-7.12,-1.3,;-8.66,-1.3,;-9.56,-.06,;-11.03,-.53,;-11.03,-2.07,;-12.27,-2.98,;-9.56,-2.55,;-9.09,-4.01,;-12.27,.37,;-13.74,-.1,;-14.64,1.14,;-13.74,2.39,;-14.06,3.89,;-15.52,4.37,;-12.91,4.93,;-11.45,4.45,;-11.13,2.94,;-12.27,1.91,;-4.81,.03,;-3.72,1.12,;-2.63,.03,;-1.09,.03,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;6.26,-2.07,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;7.59,-2.84,;8.92,-3.61,;6.82,-4.18,;8.36,-1.51,;-3.72,-1.06,)|
SMILES:CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3ccc(cc3[nH]2)C(C)(C)C)C1 |wU:8.8,10.11,wD:5.4,7.12,22.24,24.27,(-8.66,1.36,;-7.12,1.36,;-6.35,2.7,;-6.35,.03,;-7.12,-1.3,;-8.66,-1.3,;-9.56,-.06,;-11.03,-.53,;-11.03,-2.07,;-12.27,-2.98,;-9.56,-2.55,;-9.09,-4.01,;-12.27,.37,;-13.74,-.1,;-14.64,1.14,;-13.74,2.39,;-14.06,3.89,;-15.52,4.37,;-12.91,4.93,;-11.45,4.45,;-11.13,2.94,;-12.27,1.91,;-4.81,.03,;-3.72,1.12,;-2.63,.03,;-1.09,.03,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;6.26,-2.07,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;7.59,-2.84,;8.92,-3.61,;6.82,-4.18,;8.36,-1.51,;-3.72,-1.06,)|

Pinometostat (EPZ-5676) 是有效的 DOT1L 组蛋白甲基转移酶抑制剂 (Ki=80 pM)。Pinometostat 具有抗肿瘤活性，可用于研究多种白血病治疗的实验。

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